| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374156 | Chemical Physics | 2013 | 8 Pages |
Abstract
⺠Dodecyl(triethylene glycol) and its dimers are modeled by DFT and ONIOM in water. ⺠Single molecules and dimers are very flexible and allow various stable geometries. ⺠The aggregation of monomers into dimer structures is a favorable process. ⺠Compact structures with shielding of head and tail fragments are more stable. ⺠Dimers prone to further aggregation are most populated.
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Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ts. Zahariev, A. Ivanova, M. Velinova, A. Tadjer,